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Information card for entry 2006496
Preview
| Coordinates | 2006496.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | benzophenone-3,3',4,4'-tetracarboxylic acid dihydrate |
|---|---|
| Formula | C17 H14 O11 |
| Calculated formula | C17 H14 O11 |
| SMILES | O=C(c1ccc(c(c1)C(=O)O)C(=O)O)c1ccc(c(c1)C(=O)O)C(=O)O.O.O |
| Title of publication | Benzophenone-3,3',4,4'-tetracarboxylic Acid Dihydrate |
| Authors of publication | Fitzgerald, Lawrence J.; Gerkin, Roger E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 9 |
| Pages of publication | 1267 - 1270 |
| a | 11.497 ± 0.002 Å |
| b | 12.507 ± 0.002 Å |
| c | 11.789 ± 0.002 Å |
| α | 90° |
| β | 101.64 ± 0.02° |
| γ | 90° |
| Cell volume | 1660.3 ± 0.5 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.49 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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